≥97%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCC(CC)OC(=O)CC(=O)C |
|---|---|
| IUPAC Name | pentan-3-yl 3-oxobutanoate |
| InChIKey | PFTIWTQFHWICDR-UHFFFAOYSA-N |
| INCHI | 1S/C9H16O3/c1-4-8(5-2)12-9(11)6-7(3)10/h8H,4-6H2,1-3H3 |
| Isomeric SMILES | CCC(CC)OC(=O)CC(=O)C |
| PubChem CID | 14677137 |
| Molecular Weight | 172.22 |
| Reaxy-Rn | 2241767 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | Fatty acid esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
| External Descriptors | Not available |
| Refractive Index | 1.42 |
|---|---|
| Flash Point(°C) | 82 °C |
| Boil Point(°C) | 213°C |
| Molecular Weight | 172.220 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 172.11 Da |
| Monoisotopic Mass | 172.11 Da |
| Topological Polar Surface Area | 43.400 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 159.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
